(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone

C18H31N3O2 — CID 133116862

IUPAC(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone
SMILESCCn1nc(C)c(C(=O)N2CC[C@](C)(O)[C@H](CC(C)C)C2)c1C
InChIInChI=1S/C18H31N3O2/c1-7-21-14(5)16(13(4)19-21)17(22)20-9-8-18(6,23)15(11-20)10-12(2)3/h12,15,23H,7-11H2,1-6H3/t15-,18+/m1/s1
InChIKeyCYATWSVKCCPNJD-QAPCUYQASA-N
MW321.47 g/mol
LogP2.78
Rot. Bonds4

About (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone

(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 133116862) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone
PubChem CID133116862
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone
SMILESCCn1nc(C)c(C(=O)N2CC[C@](C)(O)[C@H](CC(C)C)C2)c1C
InChIInChI=1S/C18H31N3O2/c1-7-21-14(5)16(13(4)19-21)17(22)20-9-8-18(6,23)15(11-20)10-12(2)3/h12,15,23H,7-11H2,1-6H3/t15-,18+/m1/s1
InChIKeyCYATWSVKCCPNJD-QAPCUYQASA-N
XLogP2.78
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone?
The IUPAC name of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone (CID 133116862) is (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone is CCn1nc(C)c(C(=O)N2CC[C@](C)(O)[C@H](CC(C)C)C2)c1C.
What is the InChIKey of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone?
The InChIKey is CYATWSVKCCPNJD-QAPCUYQASA-N. The full InChI is InChI=1S/C18H31N3O2/c1-7-21-14(5)16(13(4)19-21)17(22)20-9-8-18(6,23)15(11-20)10-12(2)3/h12,15,23H,7-11H2,1-6H3/t15-,18+/m1/s1.
What are the key properties of (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone?
(1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 321.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,5-dimethylpyrazol-4-yl)-[(3R,4S)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 133116862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).